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NCID-ZINC04933472

 MMsINC code: MMs02416569
Type: Neutral
Formula: C9H13N
SMILES:   N#CCC1C2CC(C1)CC2
InChI:   InChI=1/C9H13N/c10-4-3-9-6-7-1-2-8(9)5-7/h7-9H,1-3,5-6H2/t7-,8+,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.21 g/mol  logS: -3.06428  SlogP: 2.33628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.326489  Sterimol/B1: 2.76735  Sterimol/B2: 3.00652  Sterimol/B3: 4.00211
  Sterimol/B4: 4.29254  Sterimol/L: 10.509 
 
 Surface and Volume Properties
  Accessible surface: 327.569  Positive charged surface: 232.702  Negative charged surface: 94.8661  Volume: 151.25
  Hydrophobic surface: 252.575  Hydrophilic surface: 74.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.